In Silico ADME Prediction and Molecular Docking of 1,2,3-Triazole-based Compounds Against Human Aromatase Cytochrome P450 | ||||
| Journal of Advanced Pharmacy Research | ||||
| Article 4, Volume 7, Issue 4, October 2023, Page 232-242 PDF (1.14 MB) | ||||
| Document Type: Research Article | ||||
| DOI: 10.21608/aprh.2023.225722.1231 | ||||
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| Authors | ||||
Ola Nosseir   1; Yasmin M. Syam2; Alaa Hashim1; Radwan El-Haggar 1; Manal M. Anwar 2; Wafaa Zaghary 1
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| 1Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Helwan University, Ain Helwan, Cairo 11795, Egypt | ||||
| 2Department of Therapeutic Chemistry, National Research Center, Dokki, Cairo 12622, Egypt | ||||
| Abstract | ||||
| Objective: Inhibition of the human aromatase cytochrome P450 enzyme has been emphasized as being an efficient mechanism for reducing high estrogen levels in the treatment of breast cancer. Methods: Molecular docking and in silico ADME predictions were performed for a set of 1,2,3-triazole-based compounds aiming for the discovery of new therapeutics targeting the human aromatase cytochrome P450 enzyme. Results: The results showed that compounds 1-3 are capable of binding to the enzyme active site, while compounds 4-8 and 9-11 are capable of binding to the potential allosteric sites 1 and 2 of the enzyme, respectively. Furthermore, all compounds 1-7 and 9-11 were predicted to be orally bioavailable, and compounds 1-3, 9, and 11 were anticipated to be blood-brain barrier permeants. Conclusion: Most of the designed compounds possessed relatively good binding affinities to the human placental aromatase cytochrome P450 enzyme and promising in silico ADME-related properties for further optimization towards developing novel human aromatase inhibitors. aromatase inhibitors. | ||||
| Keywords | ||||
| In Silico; ADME; Molecular Docking; Triazole; Aromatase Inhibitors | ||||
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